Receptor
PDB id Resolution Class Description Source Keywords
1IR1 1.8 Å EC: 4.1.1.39 CRYSTAL STRUCTURE OF SPINACH RIBULOSE-1,5-BISPHOSPHATE CARBOXYLASE/OXYGENASE (RUBISCO) COMPLEXED WITH CO2, MG2+ ANC ARBOXYARABINITOL-1,5-BISPHOSPHATE SPINACIA OLERACEA ALPHA/BETA BARREL LYASE
Ref.: CRYSTAL STRUCTURE OF ACTIVATED RIBULOSE-1,5-BISPHOS CARBOXYLASE/OXYGENASE FROM GREEN ALGA CHLAMYDOMONAS REINHARDTII COMPLEXED WITH 2-CARBOXYARABINITOL-1,5-BISPHOSPHATE. J.MOL.BIOL. V. 316 679 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CAP A:501;
B:501;
C:501;
D:501;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
356.115 C6 H14 O13 P2 C([C@...
MG A:476;
B:476;
C:476;
D:476;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1IR1 1.8 Å EC: 4.1.1.39 CRYSTAL STRUCTURE OF SPINACH RIBULOSE-1,5-BISPHOSPHATE CARBOXYLASE/OXYGENASE (RUBISCO) COMPLEXED WITH CO2, MG2+ ANC ARBOXYARABINITOL-1,5-BISPHOSPHATE SPINACIA OLERACEA ALPHA/BETA BARREL LYASE
Ref.: CRYSTAL STRUCTURE OF ACTIVATED RIBULOSE-1,5-BISPHOS CARBOXYLASE/OXYGENASE FROM GREEN ALGA CHLAMYDOMONAS REINHARDTII COMPLEXED WITH 2-CARBOXYARABINITOL-1,5-BISPHOSPHATE. J.MOL.BIOL. V. 316 679 2002
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 1IR1 - CAP C6 H14 O13 P2 C([C@H]([C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 1IR1 - CAP C6 H14 O13 P2 C([C@H]([C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 1IR1 - CAP C6 H14 O13 P2 C([C@H]([C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CAP; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 CAP 1 1
2 XDP 0.543478 0.945946
3 DER 0.434783 0.918919
4 DEZ 0.434783 0.918919
5 4TP 0.416667 0.772727
6 PA5 0.408163 0.918919
7 R10 0.408163 0.918919
8 HG3 0.404762 0.810811
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1IR1; Ligand: CAP; Similar sites found: 75
This union binding pocket(no: 1) in the query (biounit: 1ir1.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2E1A MSE 0.002332 0.42387 None
2 1Q6O LG6 0.001663 0.40991 3.7037
3 1ULE GLA GAL NAG 0.01719 0.41438 4
4 3QV9 QV7 0.006005 0.4176 4.06504
5 2Q8Z NUP 0.005694 0.40773 4.06504
6 4DYO SD4 0.007854 0.40259 4.06504
7 2Q3O FMN 0.003903 0.4131 4.34783
8 3GLC R5P 0.01266 0.40472 4.40678
9 1C1L GAL BGC 0.005505 0.43136 4.87805
10 4LHM AZZ 0.00567 0.41867 4.87805
11 3A1I UNU 0.005224 0.40503 4.87805
12 3MJY FMN 0.01417 0.40125 4.87805
13 3QDT A2G GAL 0.007203 0.43266 4.8951
14 4I9A NCN 0.002473 0.42545 5.55556
15 4NAE 1GP 0.0002239 0.51676 5.69106
16 4UTU LRY 0.002052 0.43756 5.69106
17 2O2C G6Q 0.001868 0.40844 5.69106
18 4JWX 1N4 0.01043 0.40225 5.71429
19 3VKC FPQ 0.003898 0.40345 5.94406
20 3EXS 5RP 0.0003378 0.48507 6.50407
21 1I0Z OXM 0.002845 0.46036 6.50407
22 2YPI PGA 0.002801 0.44054 6.50407
23 2NCD ADP 0.00374 0.42647 6.50407
24 1V6A TRE 0.008188 0.41178 6.50407
25 4ORM ORO 0.0321 0.4075 6.50407
26 1FDJ 2FP 0.0002544 0.40346 6.50407
27 1SS4 GSH 0.0007478 0.51985 6.53595
28 3KMT SAH 0.001429 0.41713 6.72269
29 2B4G FMN 0.01005 0.40151 7.31707
30 3ZPG 5GP 0.01338 0.42652 7.8534
31 1O9U ADZ 0.006803 0.44132 8.13008
32 2F2U M77 0.002183 0.41984 8.13008
33 4RJK PYR 0.01456 0.41788 8.13008
34 1WDA BAG 0.006862 0.40496 8.13008
35 2G30 ALA ALA PHE 0.02184 0.40372 8.13953
36 2Y88 2ER 0.009167 0.41317 8.19672
37 2QLX RM4 0.003937 0.43812 8.33333
38 1Y42 TYR 0.002841 0.42582 8.41837
39 1RZM PEP 0.001149 0.44219 8.57988
40 1TUV VK3 0.004811 0.44889 8.77193
41 1YOA FMN 0.01224 0.44504 8.80503
42 1Z44 NPO 0.01035 0.44906 8.87574
43 3B0P FMN 0.002551 0.42891 8.94309
44 2XDQ MGX 0.01295 0.42724 8.94309
45 1UF5 CDT 0.00284 0.41538 8.94309
46 4F4S EFO 0.001984 0.43232 9.21053
47 2F6U CIT 0.01356 0.41594 9.40171
48 3KJQ B94 0.003838 0.40567 9.47368
49 3RF4 FUN 0.002747 0.42642 9.48276
50 3MAG 3MA 0.006354 0.45123 9.7561
51 4R33 SAH 0.004411 0.40212 9.7561
52 4R33 TRP 0.004411 0.40212 9.7561
53 3F81 STT 0.005638 0.44543 9.83607
54 1PEA ACM 0.001182 0.47048 10.5691
55 1QO0 BMD 0.002017 0.44452 10.5691
56 3I0O SMI 0.002017 0.43803 10.5691
57 2Z9V PXM 0.01129 0.4008 10.5691
58 2V5E SCR 0.01959 0.42544 11.3821
59 1Y9Q MED 0.008172 0.41737 12.1951
60 4JEJ 1GP 0.0007581 0.40831 12.1951
61 3SHR CMP 0.006013 0.40264 12.1951
62 4F8L GAL 0.003457 0.47535 12.4138
63 4CCO OGA 0.004589 0.41714 13.0081
64 3OVR 5SP 0.002192 0.42384 13.8211
65 1EXB NDP 0.0186 0.40599 13.8211
66 3EAU NDP 0.02603 0.40329 13.8211
67 3EAU PDN 0.02603 0.40329 13.8211
68 1T0S BML 0.01477 0.41757 14.6341
69 3BY8 MLT 0.001072 0.46429 14.7887
70 2XG5 EC5 0.02511 0.40688 15.4472
71 2QCX PF1 0.01403 0.40165 17.0732
72 3DGB MUC 0.00431 0.40376 17.8862
73 3S9K CIT 0.005573 0.4696 18.6441
74 1IYE PGU 0.002271 0.40973 26.8293
75 2OEM 1AE 0.000009374 0.48627 40.4358
Pocket No.: 2; Query (leader) PDB : 1IR1; Ligand: CAP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1ir1.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1IR1; Ligand: CAP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1ir1.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1IR1; Ligand: CAP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1ir1.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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